logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMSTAR-ZINC00334589

 MMsINC code: MMs01074722
Type: Neutral
Formula: C11H10N2O3
SMILES:   O=C1NN=C(c2c1cccc2)CCC(O)=O
InChI:   InChI=1/C11H10N2O3/c14-10(15)6-5-9-7-3-1-2-4-8(7)11(16)13-12-9/h1-4H,5-6H2,(H,13,16)(H,14,15)

Download   format file 
Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=44.8378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.212 g/mol  logS: -1.95113  SlogP: 0.9989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142703  Sterimol/B1: 2.37379  Sterimol/B2: 2.37678  Sterimol/B3: 2.55556
  Sterimol/B4: 6.92299  Sterimol/L: 13.359 
 
 Surface and Volume Properties
  Accessible surface: 404.128  Positive charged surface: 237.264  Negative charged surface: 166.863  Volume: 194.5
  Hydrophobic surface: 211.221  Hydrophilic surface: 192.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01074723
CHEMSTAR-ZINC00334589